(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate

C48H60N6O5 — CID 20738863

IUPAC(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
SMILESCCCCC(CC)CC(=O)Nc1cccc(-n2c(=O)nc3n(c2=O)/C(=N\c2ccc(N(CC)CC)cc2C)C(c2ccccc2)=C3C(=O)OC2C(C)CC(C)CC2C)c1
InChIInChI=1S/C48H60N6O5/c1-9-13-18-34(10-2)28-40(55)49-36-21-17-22-38(29-36)53-47(57)51-45-42(46(56)59-43-32(7)25-30(5)26-33(43)8)41(35-19-15-14-16-20-35)44(54(45)48(53)58)50-39-24-23-37(27-31(39)6)52(11-3)12-4/h14-17,19-24,27,29-30,32-34,43H,9-13,18,25-26,28H2,1-8H3,(H,49,55)/b50-44-
InChIKeyVUHBJTMMOSCIIW-FNDSGIKHSA-N
MW801.04 g/mol
LogP9.21
Rot. Bonds15

About (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate

(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate (PubChem CID 20738863) has the molecular formula C48H60N6O5 and a molecular weight of 801.04 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
PubChem CID20738863
Molecular FormulaC48H60N6O5
Molecular Weight801.04 g/mol
Exact Mass800.46
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
SMILESCCCCC(CC)CC(=O)Nc1cccc(-n2c(=O)nc3n(c2=O)/C(=N\c2ccc(N(CC)CC)cc2C)C(c2ccccc2)=C3C(=O)OC2C(C)CC(C)CC2C)c1
InChIInChI=1S/C48H60N6O5/c1-9-13-18-34(10-2)28-40(55)49-36-21-17-22-38(29-36)53-47(57)51-45-42(46(56)59-43-32(7)25-30(5)26-33(43)8)41(35-19-15-14-16-20-35)44(54(45)48(53)58)50-39-24-23-37(27-31(39)6)52(11-3)12-4/h14-17,19-24,27,29-30,32-34,43H,9-13,18,25-26,28H2,1-8H3,(H,49,55)/b50-44-
InChIKeyVUHBJTMMOSCIIW-FNDSGIKHSA-N
XLogP9.21
TPSA127.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.04
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate (CID 20738863) is (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate is CCCCC(CC)CC(=O)Nc1cccc(-n2c(=O)nc3n(c2=O)/C(=N\c2ccc(N(CC)CC)cc2C)C(c2ccccc2)=C3C(=O)OC2C(C)CC(C)CC2C)c1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The InChIKey is VUHBJTMMOSCIIW-FNDSGIKHSA-N. The full InChI is InChI=1S/C48H60N6O5/c1-9-13-18-34(10-2)28-40(55)49-36-21-17-22-38(29-36)53-47(57)51-45-42(46(56)59-43-32(7)25-30(5)26-33(43)8)41(35-19-15-14-16-20-35)44(54(45)48(53)58)50-39-24-23-37(27-31(39)6)52(11-3)12-4/h14-17,19-24,27,29-30,32-34,43H,9-13,18,25-26,28H2,1-8H3,(H,49,55)/b50-44-.
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate has a molecular weight of 801.04 g/mol, XLogP of 9.21, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-[3-(3-ethylheptanoylamino)phenyl]-2,4-dioxo-7-phenylpyrrolo[1,2-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 20738863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).